[Pw_forum] question on matdyn.x
Guoying Gao
gaoguoying at gmail.com
Fri Dec 7 05:41:44 CET 2007
Dear everyone,
When I do the calculation of phonon density of states using the
quantum-espresso-3.2 code, it gives the following errors:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
PGFIO-F-239/namelist read/unit=5/entity name is not member of group.
File name = stdin formatted, sequential access record = 8
In source file matdyn.F90, at line number 195
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
The input parameters for DOS are listed as follows:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
&input
asr='simple',
dos=.true.,
amass(1)=1.00794,
amass(2)=72.61,
flfrc='ab.fc',
nk1=2,nk2=2,nk3=2,
deltaE=1.0,
fldos='ab.dos'
/
EOF
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Before we calculate DOS we have got the ab.fc file. We have tried
different nk1,nk2,nk3, but the errors
still happen. Does anyone know the reason for this? Any suggestions
will be apprecialted.
Thanks in advance.
Guoying
National Lab of Superhard Materials, JiLin University, P.R.China
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